N3-(adamantan-1-ylmethyl)-1-(butan-2-yl)-N5-ethyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 322019
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CCC(n1cc(C(=O)N(CC23CC4CC(C3)CC(C2)C4)C)c(=O)c(c1)C(=O)NCC)C
• InChI: InChI=1S/C25H37N3O3/c1-5-16(3)28-13-20(23(30)26-6-2)22(29)21(14-28)24(31)27(4)15-25-10-17-7-18(11-25)9-19(8-17)12-25/h13-14,16-19H,5-12,15H2,1-4H3,(H,26,30)
• InChIKey: YOLSRWQBDHEICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(adamantan-1-ylmethyl)-1-(butan-2-yl)-N5-ethyl-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(adamantan-1-ylmethyl)-N5-ethyl-N3-methyl-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N-(1-adamantylmethyl)-1-sec-butyl-N'-ethyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.32915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9670305
• LogD (pH = 7.4): 2.9670317
• Log P: 2.9670317
• 摩尔折射率: 122.0187 cm^3
• 极化性: 47.005203 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.64
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5